4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid

C35H66O4 — CID 134759813

IUPAC4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C35H66O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)39-33(31-32-34(36)37)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H,36,37)/b17-16-
InChIKeyPYIZEYSOAKCPDF-MSUUIHNZSA-N
MW550.91 g/mol
LogP11.50
Rot. Bonds31

About 4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid

4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid (PubChem CID 134759813) has the molecular formula C35H66O4 and a molecular weight of 550.91 g/mol. Its IUPAC name is 4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid.

Molecular Properties

Compound Name4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid
PubChem CID134759813
Molecular FormulaC35H66O4
Molecular Weight550.91 g/mol
Exact Mass550.50
IUPAC Name4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C35H66O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)39-33(31-32-34(36)37)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H,36,37)/b17-16-
InChIKeyPYIZEYSOAKCPDF-MSUUIHNZSA-N
XLogP11.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134728953
4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid
CID 134742699
4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134772279
4-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
CID 134731254
4-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
CID 134751191
4-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134741512
4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid
CID 134727079
(Z)-9-octadecanoyloxyhexacos-15-enoic acid
CID 138116530
9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134783237
9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid
CID 138179799
15-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134752971
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid?
The IUPAC name of 4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid (CID 134759813) is 4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid.
What is the SMILES notation for 4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid?
The canonical SMILES for 4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCC(=O)O.
What is the InChIKey of 4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid?
The InChIKey is PYIZEYSOAKCPDF-MSUUIHNZSA-N. The full InChI is InChI=1S/C35H66O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)39-33(31-32-34(36)37)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H,36,37)/b17-16-.
What are the key properties of 4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid?
4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid has a molecular weight of 550.91 g/mol, XLogP of 11.50, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid is sourced from PubChem (CID 134759813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).